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Compound Detail

CHEMBL243266

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CC(Cc1ccc(OCc2no[n+]([O-])c2C(N)=O)cc1)NCC(O)c1cc(O)cc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL243266
Phase Preclinical
Structure Type MOL
InChI Key ATTPETUTYJEEIJ-UHFFFAOYSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

444.4
MW (Da)
0.65
ALogP
9
HBA
5
HBD
178.0
PSA (Ų)
0.28
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N4O7
MW 444.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.20

Activity Summary

EC50 10 meas. best 6.96
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL5414
 EC50 6.96 5.8483 110.0 6
Beta-2 adrenergic receptor
CHEMBL3754
 EC50 5.92 5.3725 1200.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 110.0 nM 6.96 Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings asse... 17845020
Beta-2 adrenergic receptor EC50 = 130.0 nM 6.89 Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings asse... 17845020
Beta-2 adrenergic receptor EC50 = 1000.0 nM 6.0 Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings asse... 17845020
Beta-2 adrenergic receptor EC50 = 1100.0 nM 5.96 Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings asse... 17845020
Beta-2 adrenergic receptor EC50 = 1200.0 nM 5.92 Vasodilating activity against phenylephrine-induced contractions in rat thoracic... 17845020
Beta-2 adrenergic receptor EC50 = 1200.0 nM 5.92 Vasodilating activity against phenylephrine-induced contractions in rat thoracic... 17845020
Beta-2 adrenergic receptor EC50 = 14000.0 nM 4.85 Vasodilating activity against phenylephrine-induced contraction in rat thoracic ... 17845020
Beta-2 adrenergic receptor EC50 = 16000.0 nM 4.8 Vasodilating activity against phenylephrine-induced contraction in rat thoracic ... 17845020
Beta-2 adrenergic receptor EC50 = 22000.0 nM 4.66 Agonist activity at adrenergic beta2 receptor in guinea pig tracheal rings asses... 17845020
Beta-2 adrenergic receptor EC50 = 24000.0 nM 4.62 Agonist activity at adrenergic beta2 receptor in guinea pig tracheal rings asses... 17845020

Literature References

PubMed DOI Target Context # Activities
17845020 10.1021/jm0704595 Beta-2 adrenergic receptor 10
17845020 10.1021/jm0704595 Unchecked 2
17845020 10.1021/jm0704595 Liver microsomes 1

Data from ChEMBL 36 via Core Engine